GENERAL INFO

Title: 000012853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.301910484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2651 -0.0998 -0.0346 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2296 -82.5545 -87.5083 -10.9692 1.6659 4.1448

JOB |

Energies

Energy Value Units
SCF Done: -664.301906269 Eh
Zero-point correction 0.199435 Eh
Thermal correction to Energy 0.213085 Eh
Thermal correction to Enthalpy 0.214030 Eh
Thermal correction to Gibbs Free Energy 0.158665 Eh
Sum of electronic and zero-point Energies -664.102472 Eh
Sum of electronic and thermal Energies -664.088821 Eh
Sum of electronic and thermal Enthalpies -664.087877 Eh
Sum of electronic and thermal Free Energies -664.143241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2632 0.1669 -0.0550 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3884 -82.7792 -87.5443 -11.0212 -1.6833 -4.0937

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